[gmx-users] How to install a new Forcefield in Gromacs 4.5.3

[Justin A. Lemkul]

Qin Qiao wrote:
> 
> 
> 2011/1/20 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
> 
> 
> 
>     Qin Qiao wrote:
> 
>         Dear all,
> 
>         I would like to try a new forcefield in Gromacs 4.5.3. What
>         should I do after I copied the ff to /share/gromacs/top
>         directory? It seems the original FF.dat doesn't exist in 4.5.3..
>         Could you give me some help?
> 
> 
>     pdb2gmx detects forcefield directories by searching for names that
>     end in .ff, then looking in that directory for a "forcefield.doc"
>     file that contains a brief description of the force field.
> 
>     -Justin
> 
> 
> Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the 
> folder of ff is named 'PACE.ff'

It must also contain a forcefield.itp file to be recognized, and ultimately, to 
work at all.  I did a test of minimum requirements, and only after I added a 
dummy forcefield.itp file to the test.ff subdirectory did pdb2gmx recognize the 
new force field.

-Justin

> 
> 
>         Best,
> 
>         Qin
> 
> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================